Permeability of gases in glassy polymers by computer simulation

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Presentation transcript:

Permeability of gases in glassy polymers by computer simulation Available Research Projects Isaac C. Sanchez Statistical Thermodynamics of Polymers Monte Carlo, Molecular Dynamic, and Analytical Methods Permeability of gases in glassy polymers by computer simulation Computer simulations of polyelectrolytes in water

Folding a Polymer Chain into a Simulation Box

Diffusion Calculation CO2

Solubility measurement CO2

Comparison of Permeability of PTMSP and TFE/BDD at T=35°C

Cavity Size Distributions Xiao-Yan Wang et al. Cavity size distributions in high free volume glassy polymers by molecular simulation, POLYMER, 45(11), 3907-3912, 2004.

Transport Properties of CO2 in PTMSP and TFE/BDD

Polyelectrolyte Conformational Behaviors

Biological Implications “It is remarkable that heating to raise the temperature of aqueous solutions can give rise to organized proteins … this transition provides a fundamental mechanism whereby proteins fold and function and whereby the energy conversions that sustain living organisms can occur at constant temperature.” Urry, D. W. "Physical Chemistry of Biological Free Energy Transduction as Demonstrated by Elastic Protein-Based Polymers," Journal of Physical Chemistry B 1997, 101, (51), 11007-11028.

Some Recent PhD Titles Statistical Thermodynamics of Stimuli Responsive Polymers (2009) Effects of Supercritical Fluids on Thin Polymer Films (2007) Empty Space and How Things Move Around in It (2006) Monte Carlo Studies of Polymer Chain Solubility in Water (2005) Exploring Solvent Properties of High Pressure CO2 via Computer Simulation (2003) Monte Carlo Approaches to the Protein Folding Problem (2002)